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ASINEX-ZINC00814382

 MMsINC code: MMs00177579
Type: Neutral
Formula: C18H19N5O3
SMILES:   O=C1N=C(Nc2nc(cc(n2)C)C)N(C(C1)C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C18H19N5O3/c1-10-4-6-13(7-5-10)23-14(16(25)26)9-15(24)21-18(23)22-17-19-11(2)8-12(3)20-17/h4-8,14H,9H2,1-3H3,(H,25,26)(H,19,20,21,22,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.382 g/mol  logS: -4.26004  SlogP: 2.05986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115396  Sterimol/B1: 2.93172  Sterimol/B2: 3.46584  Sterimol/B3: 4.43205
  Sterimol/B4: 8.87496  Sterimol/L: 14.9913 
 
 Surface and Volume Properties
  Accessible surface: 605.563  Positive charged surface: 376.662  Negative charged surface: 228.9  Volume: 327.375
  Hydrophobic surface: 450.324  Hydrophilic surface: 155.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00177580
ASINEX-ZINC00814382